Information card for entry 4348800

Structure parameters

• Formula: C16 H12 Br Mn N4 O3
• Calculated formula: C16 H12 Br Mn N4 O3
• SMILES: [Mn]1(Br)([n]2c(N3C=1N(c1ccccc31)CC)nccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Mn-NHC Electrocatalysts: Increasing π Acidity Lowers the Reduction Potential and Increases the Turnover Frequency for CO₂ Reduction.
• Authors of publication: Stanton, 3rd, Charles J; Vandezande, Jonathon E.; Majetich, George F.; Schaefer, 3rd, Henry F; Agarwal, Jay
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9509 - 9512
• a: 11.7223 ± 0.0004 Å
• b: 9.3695 ± 0.0003 Å
• c: 15.8283 ± 0.0006 Å
• α: 90°
• β: 104.398 ± 0.001°
• γ: 90°
• Cell volume: 1683.85 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No